[4-(4-fluorophenyl)cyclohexyl] 4-butylcyclohexane-1-carboxylate

C23H33FO2 — CID 2840168

IUPAC[4-(4-fluorophenyl)cyclohexyl] 4-butylcyclohexane-1-carboxylate
SMILESCCCCC1CCC(C(=O)OC2CCC(c3ccc(F)cc3)CC2)CC1
InChIInChI=1S/C23H33FO2/c1-2-3-4-17-5-7-20(8-6-17)23(25)26-22-15-11-19(12-16-22)18-9-13-21(24)14-10-18/h9-10,13-14,17,19-20,22H,2-8,11-12,15-16H2,1H3
InChIKeyOKPLDMNQWDNOPV-UHFFFAOYSA-N
MW360.51 g/mol
LogP6.39
Rot. Bonds6

About [4-(4-fluorophenyl)cyclohexyl] 4-butylcyclohexane-1-carboxylate

[4-(4-fluorophenyl)cyclohexyl] 4-butylcyclohexane-1-carboxylate (PubChem CID 2840168) has the molecular formula C23H33FO2 and a molecular weight of 360.51 g/mol. Its IUPAC name is [4-(4-fluorophenyl)cyclohexyl] 4-butylcyclohexane-1-carboxylate.

Molecular Properties

Compound Name[4-(4-fluorophenyl)cyclohexyl] 4-butylcyclohexane-1-carboxylate
PubChem CID2840168
Molecular FormulaC23H33FO2
Molecular Weight360.51 g/mol
Exact Mass360.25
IUPAC Name[4-(4-fluorophenyl)cyclohexyl] 4-butylcyclohexane-1-carboxylate
SMILESCCCCC1CCC(C(=O)OC2CCC(c3ccc(F)cc3)CC2)CC1
InChIInChI=1S/C23H33FO2/c1-2-3-4-17-5-7-20(8-6-17)23(25)26-22-15-11-19(12-16-22)18-9-13-21(24)14-10-18/h9-10,13-14,17,19-20,22H,2-8,11-12,15-16H2,1H3
InChIKeyOKPLDMNQWDNOPV-UHFFFAOYSA-N
XLogP6.39
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.51
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [4-(4-fluorophenyl)cyclohexyl] 4-butylcyclohexane-1-carboxylate?
The IUPAC name of [4-(4-fluorophenyl)cyclohexyl] 4-butylcyclohexane-1-carboxylate (CID 2840168) is [4-(4-fluorophenyl)cyclohexyl] 4-butylcyclohexane-1-carboxylate.
What is the SMILES notation for [4-(4-fluorophenyl)cyclohexyl] 4-butylcyclohexane-1-carboxylate?
The canonical SMILES for [4-(4-fluorophenyl)cyclohexyl] 4-butylcyclohexane-1-carboxylate is CCCCC1CCC(C(=O)OC2CCC(c3ccc(F)cc3)CC2)CC1.
What is the InChIKey of [4-(4-fluorophenyl)cyclohexyl] 4-butylcyclohexane-1-carboxylate?
The InChIKey is OKPLDMNQWDNOPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33FO2/c1-2-3-4-17-5-7-20(8-6-17)23(25)26-22-15-11-19(12-16-22)18-9-13-21(24)14-10-18/h9-10,13-14,17,19-20,22H,2-8,11-12,15-16H2,1H3.
What are the key properties of [4-(4-fluorophenyl)cyclohexyl] 4-butylcyclohexane-1-carboxylate?
[4-(4-fluorophenyl)cyclohexyl] 4-butylcyclohexane-1-carboxylate has a molecular weight of 360.51 g/mol, XLogP of 6.39, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-fluorophenyl)cyclohexyl] 4-butylcyclohexane-1-carboxylate is sourced from PubChem (CID 2840168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).